Compound Detail
CHEMBL232419
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Basic Information
| ChEMBL ID | CHEMBL232419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWTHGZFFTNZQDZ-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
3.25
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Ki 3 meas. best 7.8
Kd 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 7.8 | 7.8 | 15.8 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.6 | 6.55 | 251.2 | 2 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic rec... | 17398090 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 15.85 | nM | 7.8 | Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic rec... | 17398090 |
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | Inhibition of fMLP-induced elastase release from human PMN cells | 17398090 |
| Phosphodiesterase 4 | IC50 | = | 251.19 | nM | 6.6 | Inhibition of PDE4 in U937 cells | 17398090 |
| Phosphodiesterase 4 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of PDE4 in U937 cells | 17398090 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 1000.0 | nM | 6.0 | Activity at M3 muscarinic receptor in guinea pig assessed as effect on carbachol... | 17398090 |
| Phosphodiesterase 4 | Ki | = | 5011.87 | nM | 5.3 | Inhibition of PDE4 in U937 cells at high-affinity rolipram binding state | 17398090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17398090 | 10.1016/j.bmcl.2007.03.047 | Phosphodiesterase 4 | 3 |
| 17398090 | 10.1016/j.bmcl.2007.03.047 | Muscarinic acetylcholine receptor M3 | 3 |
| 17398090 | 10.1016/j.bmcl.2007.03.047 | Unchecked | 2 |
| 17398090 | 10.1016/j.bmcl.2007.03.047 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine